ChemSpider 2D Image | 1,3-Diethoxy-6H-benzo[c]chromen-6-one | C17H16O4

1,3-Diethoxy-6H-benzo[c]chromen-6-one

  • Molecular FormulaC17H16O4
  • Average mass284.306 Da
  • Monoisotopic mass284.104858 Da
  • ChemSpider ID802250

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,3-Diethoxy-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
1,3-Diethoxy-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
1,3-Diéthoxy-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-6-one, 1,3-diethoxy- [ACD/Index Name]
1,3-diethoxybenzo[c]chromen-6-one
1,3-DIETHOXYBENZO[C]ISOCHROMEN-6-ONE
374767-10-9 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00506179 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 458.1±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.8±3.0 kJ/mol
    Flash Point: 204.4±26.8 °C
    Index of Refraction: 1.581
    Molar Refractivity: 78.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.32
    ACD/LogD (pH 5.5): 4.64
    ACD/BCF (pH 5.5): 1984.81
    ACD/KOC (pH 5.5): 7981.87
    ACD/LogD (pH 7.4): 4.64
    ACD/BCF (pH 7.4): 1984.81
    ACD/KOC (pH 7.4): 7981.87
    Polar Surface Area: 45 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 234.6±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-008  (Modified Grain method)
    Subcooled liquid VP: 8.68E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.489
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67306 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.719E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -5.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0502
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5948  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8207  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7495
   Biowin6 (MITI Non-Linear Model):   0.7365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6842
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000116 Pa (8.68E-007 mm Hg)
  Log Koa (Koawin est  ): 9.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0259 
       Octanol/air (Koa) model:  0.000294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.484 
       Mackay model           :  0.675 
       Octanol/air (Koa) model:  0.023 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.1697 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.675 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.579 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2975
      Log Koc:  3.473 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.711 (BCF = 51.41)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.577E+004  hours   (1490 days)
    Half-Life from Model Lake : 3.904E+005  hours   (1.627E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0521          1.35         1000       
   Water     18.1            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.551           8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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